2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline

C12H13NO2S2 — CID 81190653

IUPAC2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline
SMILESCc1c(N)cccc1S(=O)(=O)Cc1cccs1
InChIInChI=1S/C12H13NO2S2/c1-9-11(13)5-2-6-12(9)17(14,15)8-10-4-3-7-16-10/h2-7H,8,13H2,1H3
InChIKeyVIIZIIAYABMCQV-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.61
Rot. Bonds3

About 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline

2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline (PubChem CID 81190653) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline
PubChem CID81190653
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline
SMILESCc1c(N)cccc1S(=O)(=O)Cc1cccs1
InChIInChI=1S/C12H13NO2S2/c1-9-11(13)5-2-6-12(9)17(14,15)8-10-4-3-7-16-10/h2-7H,8,13H2,1H3
InChIKeyVIIZIIAYABMCQV-UHFFFAOYSA-N
XLogP2.61
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43527306
2-methyl-3-(thiophen-2-ylmethylsulfonyl)thiophene
CID 91665924
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
CID 81190970
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfonyl]-2-methylaniline
CID 81190473
2-methyl-3-(thiophen-2-ylmethyl)aniline
CID 39240617
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
3-amino-5-bromo-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 114378807
2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
CID 60892582
3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline
CID 81184049
2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline
CID 81190309
sodium 3-amino-2-methylbenzenesulfonate
CID 101303613

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline?
The IUPAC name of 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline (CID 81190653) is 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline is Cc1c(N)cccc1S(=O)(=O)Cc1cccs1.
What is the InChIKey of 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline?
The InChIKey is VIIZIIAYABMCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-9-11(13)5-2-6-12(9)17(14,15)8-10-4-3-7-16-10/h2-7H,8,13H2,1H3.
What are the key properties of 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline?
2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline has a molecular weight of 267.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81190653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).